WebMO Job Summary
672891: C5H12O UW-Bootcamp tert-amyl alcohol, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
5
H
12
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-273.080435972 Hartree
Dipole Moment
1.5689 Debye
Server
batch (686228)
CPU time
700.5 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.5278043
0.15103129446
b
2.5800346
0.08606069069
c
2.5206665
0.08408038404
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
76.1946
51.6874
2
C*
34.8819
54.1526
3
H*
1.3056
7.3461
4
H*
0.9559
7.5088
5
H*
1.1925
8.2435
6
C*
28.4042
43.2241
7
H*
1.6182
6.3556
8
H*
0.9453
8.9652
9
H*
0.7830
7.0402
10
C*
38.5193
33.0665
11
C*
9.4820
16.9370
12
H*
0.7980
10.4976
13
H*
0.8361
7.9127
14
H*
1.3708
7.5733
15
H*
1.6542
6.0746
16
H*
1.2730
6.3381
17
O
231.9446
57.9019
18
H*
-0.2602
14.7508
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808)